两个不情愿的伴侣之间的婚姻是否会被限制？：He2 @ BmNm（m=12，16）的个案研究
Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16)
摘要：
通过密度泛函和从头算方法研究了Ngn@B12N12和Ngn@B16N16体系的稳定性.虽然它们被发现是相对于单个Ng原子和母体笼的解离的动力学不稳定的，但从头计算模拟表明，除了Ne2@B12N12之外，它们是动力学稳定的，以在整个模拟时间（500 fs）内保持其结构完整。随着模拟的进行，Ne2@B12N12笼解离并且Ne原子分离。He-He单元在B12 N12和B16 N16保持架的腔内经历平移、旋转和振动。电子密度分析（AIM）表明，He2@B12N12的He-He键（Wc型）具有一定程度的共价性。在He2@B16N16的情况下，He-He相互作用主要是非共价型（Wn）。在许多情况下，特别是对于较重的Ng原子，发现Ng-N/B键是共价类型的或至少具有一定程度的共价特征。但Wiberg键指数显示He-He键的键级为零，Ng-N/B键的键级很低。能量分解分析（EDA）提供了对Ng原子和笼之间的键合的进一步了解。电荷分布、半径、硬度、亲电性和极化率的变化意味着它们具有与其母体不同的性质和反应性。He2@B12N12和He2@B16N16中He 2单元的HOMO能量显著高于自由He原子。它们的动力学稳定性和不同的计算性质表明，根据IUPAC定义，He-He相互作用和Ng-N/B相互作用可以被认为是化学键。
英文摘要：
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms and parent cage, ab initio simulation reveals that except Ne2@B12N12 they are kinetically stable to retain their structures intact throughout the simulation time (500 fs). The Ne2@B12N12 cage dissociates and the Ne atoms get separated as the simulation proceeds. The He-He unit undergoes translation, rotation and vibration inside the cavity of B12N12 and B16N16 cages. Electron density analysis (Atoms-in-Molecule (AIM)) shows that there is some degree of covalent character in He-He bond (Wc type) of He2@B12N12. In case of He2@B16N16, the He-He interaction is mostly of noncovalent type (Wn). In many cases, especially for the heavier Ng atoms the Ng-N/B bonds are found to be of covalent type or at least having some degree of covalent character. But Wiberg bond indices show zero bond order in He-He bond and very low bond order in cases of Ng-N/B bonds. Energy decomposition analysis (EDA) provides further insights into the bonding among the Ng atoms and the cage. The change in charge distribution, radius, hardness, electrophilicity and polarizability implies that they possess different properties and reactivity from their parent moieties. The HOMO energies of He2 units in He2@B12N12 and He2@B16N16 are significantly higher than that in free He atoms. Their kinetic stability and different calculated properties imply that the He-He interaction and Ng-N/B interaction may be considered as chemical bonds according to the IUPAC definition.
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